2-Methyl-4,5-trimethylene-4-isothiazolin-3-one
TL;DR: 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one (CAS 82633-79-2) is a chemical compound with molecular formula C7H9NOS and molecular weight 155.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-3-one
Also Known As: Promexal, Promexal-X-50, 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one, PROMEXAL W 50, 2-MTI
| Molecular Formula | C7H9NOS |
|---|---|
| Molecular Weight | 155.04 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 155.04048 |
| Heavy Atoms | 10 |
| Complexity | 222.0 |
Chemical Identifiers
| CAS Number | 82633-79-2 |
|---|---|
| SMILES | CN1C(=O)C2=C(S1)CCC2 |
| InChIKey | PZOGAKOZVSTZSO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methyl-4,5-trimethylene-4-isothiazolin-3-one (CAS 82633-79-2), with molecular formula C7H9NOS and molecular weight 155.04 g/mol. IUPAC: 2-methyl-5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-3-one.
Chemical Property Profile of 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one
Property Insights of 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one. With a topological polar surface area (TPSA) of 45.6 Ų, 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one?
The CAS number of 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one is 82633-79-2.
What is the molecular formula of 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one?
The molecular formula of 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one is C7H9NOS.
What is the molecular weight of 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one?
The molecular weight of 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one is 155.04 g/mol.
Where can I buy 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one?
You can request a quote for 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one?
Yes, KEHONG BIO provides custom synthesis services for 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.